Geometry & MOs

Info

ID:	424056
PubChem CID:	135121156
Reduced:	ClO4N5F6H10C19 (1)
Stoich.:	AB4C5D6E10F19 (1)
Weight, g/mol:	489.056399
ΔH_f, kcal/mol:	-329.3
Dipole, Da:	1.05
IP(EA), eV:	-10.27(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[6-oxo-1-[(4-oxo-2-pyrazol-1-yl-5H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1=NC(=NC(=O)C1CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F)OCC(F)(F)F

DOS

IR

Vibrations